[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate

C17H14N4O6 — CID 2540784

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O6/c1-9-2-3-10(6-14(9)21(25)26)16(23)27-8-15(22)18-11-4-5-12-13(7-11)20-17(24)19-12/h2-7H,8H2,1H3,(H,18,22)(H2,19,20,24)
InChIKeyHSASZCVUYSPKAJ-UHFFFAOYSA-N
MW370.32 g/mol
LogP1.87
Rot. Bonds5

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate (PubChem CID 2540784) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate
PubChem CID2540784
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O6/c1-9-2-3-10(6-14(9)21(25)26)16(23)27-8-15(22)18-11-4-5-12-13(7-11)20-17(24)19-12/h2-7H,8H2,1H3,(H,18,22)(H2,19,20,24)
InChIKeyHSASZCVUYSPKAJ-UHFFFAOYSA-N
XLogP1.87
TPSA147.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate (CID 2540784) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is HSASZCVUYSPKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-9-2-3-10(6-14(9)21(25)26)16(23)27-8-15(22)18-11-4-5-12-13(7-11)20-17(24)19-12/h2-7H,8H2,1H3,(H,18,22)(H2,19,20,24).
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 370.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2540784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).